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MMsINC code: MMs00644490

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+](Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C25H26N2O/c1-28-23-12-13-25-24(16-23)22(17-26-25)14-15-27(18-20-8-4-2-5-9-20)19-21-10-6-3-7-11-21/h2-13,16-17,26H,14-15,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8298 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.16949	SlogP: 4.53707	Reactive groups: 0

Topological Properties
Globularity: 0.094024	Sterimol/B1: 2.84121	Sterimol/B2: 3.26286	Sterimol/B3: 5.4879
Sterimol/B4: 8.81352	Sterimol/L: 16.4893

Surface and Volume Properties
Accessible surface: 684.745	Positive charged surface: 446.065	Negative charged surface: 233.926	Volume: 398.125
Hydrophobic surface: 617.434	Hydrophilic surface: 67.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00644489
CHEMBRIDGE-ZINC00771860